Information card for entry 2220762

Structure parameters

• Chemical name: Dimethyl 2,2'-(<i>p</i>-phenylenedioxy)diacetate
• Formula: C12 H14 O6
• Calculated formula: C12 H14 O6
• SMILES: COC(=O)COc1ccc(cc1)OCC(=O)OC
• Title of publication: Dimethyl 2,2'-(<i>p</i>-phenylenedioxy)diacetate
• Authors of publication: Zhuang, Ling-hua; Wang, Guo-wei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: o403
• a: 7.419 ± 0.0015 Å
• b: 7.099 ± 0.0014 Å
• c: 11.785 ± 0.002 Å
• α: 90°
• β: 95.49 ± 0.03°
• γ: 90°
• Cell volume: 617.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0863
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1543
• Weighted residual factors for all reflections included in the refinement: 0.1728
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes